MCHF+BP Approaches of Hyperfine Interaction Constants in 45ScII11The project supported by the Foundation of 863 High Technology Project and Partially by the Foundation of Chinese Academy of Engineering Physics.

Abstract

Multi-configuration Hartree–Fock and configuration interaction calculations of hyperfine structure constants for 3d2 3P states of ScII are reported. It is very important to consider core polarization (especially spin polarization) and core-core correlation as well as valence correlation for accurate calculation of hyperfine constants. The relativistic correction (through Breit–Pauli approximation) as well as finite-nuclear-mass and fnite-nuclear-size-corrected values of the hyperfine constants for ScII are in good agreement with the most accurate experimental values and better than other ab initio theoretical results.